(4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride

C22H30ClN3O4S — CID 70278528

About (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride

(4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 70278528) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
• PubChem CID: 70278528
• Molecular Formula: C22H30ClN3O4S
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.16
• IUPAC Name: (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
• SMILES: CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(c4ccc(CCN)cc4)C3)[C@H](C)[C@@H]12.Cl
• InChI: InChI=1S/C22H29N3O4S.ClH/c1-11-18-17(12(2)26)21(27)25(18)19(22(28)29)20(11)30-15-9-16(24-10-15)14-5-3-13(4-6-14)7-8-23;/h3-6,11-12,15-18,24,26H,7-10,23H2,1-2H3,(H,28,29);1H/t11-,12?,15+,16?,17-,18+;/m1./s1
• InChIKey: ABALNOSPWYSZQI-NMISPYOYSA-N
• XLogP: 1.90
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

The IUPAC name of (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride (CID 70278528) is (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

The canonical SMILES for (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(c4ccc(CCN)cc4)C3)[C@H](C)[C@@H]12.Cl.

What is the InChIKey of (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

The InChIKey is ABALNOSPWYSZQI-NMISPYOYSA-N. The full InChI is InChI=1S/C22H29N3O4S.ClH/c1-11-18-17(12(2)26)21(27)25(18)19(22(28)29)20(11)30-15-9-16(24-10-15)14-5-3-13(4-6-14)7-8-23;/h3-6,11-12,15-18,24,26H,7-10,23H2,1-2H3,(H,28,29);1H/t11-,12?,15+,16?,17-,18+;/m1./s1.

What are the key properties of (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

(4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 468.02 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6S)-3-[(3S)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70278528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).